2-{4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-1H-pyrazol-1-yl}-5-methyl-4-(thiophen-2-yl)pyrimidine

• ChemBase编号: 519166
• 分子式: C24H23FN6OS
• 平均质量: 462.5424232
• 单一同位素质量: 462.16380861
• SMILES: c1(c(n(c2nc(c3sccc3)c(cn2)C)nc1)C)C(=O)N1CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C(=O)c1cnn(c1C)c1ncc(c(n1)c1cccs1)C
• InChI: InChI=1S/C24H23FN6OS/c1-16-14-26-24(28-22(16)21-4-3-13-33-21)31-17(2)20(15-27-31)23(32)30-11-9-29(10-12-30)19-7-5-18(25)6-8-19/h3-8,13-15H,9-12H2,1-2H3
• InChIKey: TUXKLZPSWCFWMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-1H-pyrazol-1-yl}-5-methyl-4-(thiophen-2-yl)pyrimidine
• IUPAC传统名: 2-{4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl}-5-methyl-4-(thiophen-2-yl)pyrimidine
• 别名: 2-(4-{[4-(4-fluorophenyl)-1-piperazinyl]carbonyl}-5-methyl-1H-pyrazol-1-yl)-5-methyl-4-(2-thienyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.515535
• LogD (pH = 7.4): 4.5164685
• Log P: 4.5164804
• 摩尔折射率: 128.5118 cm^3
• 极化性: 47.978348 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.46
• LOG S: -6.8
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4